In [1]:
dt = 0.1
lmp_nemd = """variable T equal 300.0
variable dt equal """ + str(dt) + """
variable kB equal 1.3806504e-23 # [J/K] Boltzmann
variable atm2Pa equal 101325.0
variable A2m equal 1.0e-10
variable fs2s equal 1.0e-15
variable convert equal ${atm2Pa}*${fs2s}
variable Nprint equal 500
variable Ndump equal 500
units real
atom_style full
boundary p p p
read_data water.relaxed
include tip4p2005.ff
group hydrogen type 1
group oxygen type 2
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
fix constrain all shake 1.0e-4 100 0 b 1 a 1
timestep ${dt}
fix fxnvt all nvt temp $T $T $(500.0*dt)
thermo ${Nprint}
thermo_style custom step temp density press lx ly lz
run 10000
unfix fxnvt
variable xzrate equal 0.00005
change_box all triclinic
kspace_style pppm/tip4p 1.0e-4
dump dump1 all custom ${Ndump} traj.nemd.lammpstrj id mol type x y z ix iy iz
dump dump2 all xyz ${Ndump} traj.nemd.xyz
fix 1 all nvt/sllod temp $T $T 100
fix 2 all deform 1 xz erate ${xzrate} remap v
compute layers all chunk/atom bin/1d z center 0.05 units reduced
fix 4 all ave/chunk 20 250 5000 layers vx file profile.nemd.3d.xz
compute originalTemp all temp
compute deformTemp all temp/deform
variable viscosity equal -pxz*${convert}/(v_xzrate)
thermo_style custom step c_deformTemp c_originalTemp density press pxx pyy pzz pxy pxz pyz v_viscosity
thermo_modify flush yes
run 10000
fix runningAverage all ave/time 1 100 ${Nprint} v_viscosity ave running
thermo_style custom step c_deformTemp c_originalTemp density press pxx pyy pzz pxy pxz pyz v_viscosity f_runningAverage
thermo_modify flush yes
write_data water_nemd.* nocoeff
run 100000
"""
with open('in.water.nemd', 'w') as lmp_script_file:
lmp_script_file.write(lmp_nemd)
!export OMP_NUM_THREADS=1 && ulimit -s unlimited && mpirun -np 16 /home/xyan11/software/lmp20220623up4/build-cuda/lmp -in in.water.nemd
LAMMPS (23 Jun 2022 - Update 4)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (-0.05013121 -0.05013121 -0.05013121) to (18.650131 18.650131 18.650131)
2 by 2 by 4 MPI processor grid
reading atoms ...
648 atoms
reading velocities ...
648 velocities
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
432 bonds
reading angles ...
216 angles
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special bonds CPU = 0.002 seconds
read_data CPU = 0.015 seconds
432 atoms in group hydrogen
216 atoms in group oxygen
Finding SHAKE clusters ...
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
216 = # of frozen angles
find clusters CPU = 0.000 seconds
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.24466715
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0020512764
estimated relative force accuracy = 6.177358e-06
using double precision FFTW3
3d grid and FFT values/proc = 2156 256
WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (src/comm.cpp:727)
WARNING: Increasing communication cutoff to 16.1118 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:484)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.3092
ghost atom cutoff = 16.1118
binsize = 7.6546, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 0.1
Per MPI rank memory allocation (min/avg/max) = 8.293 | 8.301 | 8.306 Mbytes
Step Temp Density Press Lx Ly Lz
0 304.5636 0.9880996 -890.44522 18.700262 18.700262 18.700262
500 304.08195 0.9880996 105.67134 18.700262 18.700262 18.700262
1000 286.97068 0.9880996 -1112.5295 18.700262 18.700262 18.700262
1500 294.28935 0.9880996 -949.0101 18.700262 18.700262 18.700262
2000 299.06212 0.9880996 -210.41262 18.700262 18.700262 18.700262
2500 287.49573 0.9880996 -974.00389 18.700262 18.700262 18.700262
3000 316.39585 0.9880996 -826.56933 18.700262 18.700262 18.700262
3500 304.47716 0.9880996 503.99554 18.700262 18.700262 18.700262
4000 299.12037 0.9880996 -527.8266 18.700262 18.700262 18.700262
4500 292.02377 0.9880996 -1253.5558 18.700262 18.700262 18.700262
5000 278.51081 0.9880996 295.7341 18.700262 18.700262 18.700262
5500 300.13341 0.9880996 411.98264 18.700262 18.700262 18.700262
6000 290.72389 0.9880996 1232.8986 18.700262 18.700262 18.700262
6500 297.80475 0.9880996 615.54471 18.700262 18.700262 18.700262
7000 305.07081 0.9880996 259.95609 18.700262 18.700262 18.700262
7500 290.58772 0.9880996 -516.63873 18.700262 18.700262 18.700262
8000 282.55712 0.9880996 452.81094 18.700262 18.700262 18.700262
8500 286.79873 0.9880996 1562.1882 18.700262 18.700262 18.700262
9000 305.24386 0.9880996 2052.6045 18.700262 18.700262 18.700262
9500 302.77867 0.9880996 1356.4777 18.700262 18.700262 18.700262
10000 294.81559 0.9880996 727.97472 18.700262 18.700262 18.700262
Loop time of 10.2015 on 16 procs for 10000 steps with 648 atoms
Performance: 8.469 ns/day, 2.834 hours/ns, 980.248 timesteps/s
95.2% CPU use with 16 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.7211 | 4.1502 | 5.3189 | 40.8 | 40.68
Bond | 0.0011614 | 0.0012851 | 0.0014644 | 0.2 | 0.01
Kspace | 2.318 | 3.493 | 4.9034 | 44.5 | 34.24
Neigh | 0.022196 | 0.02236 | 0.022709 | 0.1 | 0.22
Comm | 1.3751 | 1.4068 | 1.4346 | 1.5 | 13.79
Output | 0.00044558 | 0.00048988 | 0.0010067 | 0.0 | 0.00
Modify | 0.95458 | 0.96273 | 0.96679 | 0.4 | 9.44
Other | | 0.1646 | | | 1.61
Nlocal: 40.5 ave 49 max 33 min
Histogram: 2 0 2 4 1 2 1 1 1 2
Nghost: 6290.88 ave 6399 max 6192 min
Histogram: 3 0 1 2 3 1 1 2 2 1
Neighs: 30117.2 ave 42877 max 20209 min
Histogram: 3 1 2 2 0 4 1 1 0 2
Total # of neighbors = 481876
Ave neighs/atom = 743.6358
Ave special neighs/atom = 2
Neighbor list builds = 35
Dangerous builds = 0
Changing box ...
triclinic box = (-0.05013121 -0.05013121 -0.05013121) to (18.650131 18.650131 18.650131) with tilt (0 0 0)
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.22154317
grid = 10 10 10
stencil order = 5
estimated absolute RMS force accuracy = 0.012683844
estimated relative force accuracy = 3.819702e-05
using double precision FFTW3
3d grid and FFT values/proc = 1296 90
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 15.3092
ghost atom cutoff = 16.1118
binsize = 7.6546, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/tip4p/long, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/tri
bin: standard
Setting up Verlet run ...
Unit style : real
Current step : 10000
Time step : 0.1
Per MPI rank memory allocation (min/avg/max) = 10.78 | 10.79 | 10.8 Mbytes
Step c_deformTemp c_originalTemp Density Press Pxx Pyy Pzz Pxy Pxz Pyz v_viscosity
10000 296.3958 294.81559 0.9880996 730.32803 188.06105 450.14467 1552.7784 -731.09452 911.31655 -705.18098 -0.001846783
10500 302.56631 300.70138 0.9880996 -46.986771 2191.563 -1088.0898 -1244.4335 -878.74915 1186.216 383.8348 -0.0024038668
11000 312.0196 311.15865 0.9880996 -133.43294 805.79724 -286.97006 -919.12601 1382.1609 -617.89642 -507.06996 0.0012521671
11500 305.05356 304.24809 0.9880996 47.675469 -791.99079 688.53257 246.48463 -567.46497 -8.7643404 123.08381 1.7760936e-05
12000 287.80356 286.18263 0.9880996 1418.2812 1332.6871 1098.4929 1823.6637 325.7394 -92.756281 336.45869 0.0001879706
12500 291.53342 290.5153 0.9880996 1790.9374 3945.3956 1584.5358 -157.11922 311.361 -1188.9898 657.88723 0.0024094879
13000 289.37225 288.89822 0.9880996 1264.7568 3183.0948 1519.8096 -908.63412 -1401.9411 -369.9331 521.20897 0.00074966943
13500 301.04434 300.7622 0.9880996 272.93012 84.792163 773.67195 -39.673756 -703.94886 -34.58883 785.60265 7.0094265e-05
14000 317.48143 316.94478 0.9880996 8.1487975 -1132.4665 -222.91297 1379.8259 545.73876 973.95661 -602.51988 -0.0019737231
14500 307.59198 306.96141 0.9880996 201.40547 1098.4939 132.60906 -626.88653 625.56698 -550.74687 -232.11813 0.0011160885
15000 297.38198 296.71965 0.9880996 -692.88485 -600.16633 517.59976 -1996.088 1413.5935 -44.768063 311.47852 9.072248e-05
15500 316.9347 317.01941 0.9880996 -7.0117847 -670.74183 -238.61472 888.32119 -273.40081 -244.28887 493.0386 0.00049505139
16000 318.4156 318.81843 0.9880996 -444.05928 -326.88785 -238.66219 -766.6278 -1363.2667 -210.44665 -363.69811 0.00042647014
16500 299.49234 299.82103 0.9880996 -381.06753 -462.60986 -156.3377 -524.25501 563.50528 329.03993 561.62316 -0.00066679941
17000 273.75297 273.62562 0.9880996 -192.14748 657.91475 -184.59446 -1049.7627 -779.23473 -205.19923 -1359.4526 0.00041583623
17500 280.24714 280.39031 0.9880996 -743.40412 -1745.1838 157.02533 -642.05388 977.02591 726.7163 -1070.9889 -0.0014726906
18000 280.69734 281.31149 0.9880996 -1341.3495 -2910.8485 146.47302 -1259.6729 392.61683 1560.9983 -953.29809 -0.003163363
18500 274.90244 275.07226 0.9880996 -1172.3793 -1027.5087 -247.94871 -2241.6805 -421.03203 31.552335 337.65511 -6.3940806e-05
19000 293.17147 293.3311 0.9880996 -366.31598 433.48312 -2086.8808 554.44975 -1768.9057 88.42299 -371.81438 -0.00017918919
19500 288.58047 288.71123 0.9880996 -367.97071 -571.83921 -66.49822 -465.57468 -461.77365 -188.62359 -1391.9734 0.00038224571
20000 316.88827 316.95372 0.9880996 625.96935 853.32124 146.05546 878.53134 192.48194 -1055.0061 892.26009 0.0021379698
Loop time of 9.54912 on 16 procs for 10000 steps with 648 atoms
Performance: 9.048 ns/day, 2.653 hours/ns, 1047.217 timesteps/s
95.2% CPU use with 16 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.6274 | 4.2716 | 5.1809 | 19.5 | 44.73
Bond | 0.0010264 | 0.0012242 | 0.0014476 | 0.3 | 0.01
Kspace | 1.8127 | 2.6498 | 3.2366 | 23.4 | 27.75
Neigh | 0.031993 | 0.032446 | 0.033105 | 0.2 | 0.34
Comm | 1.2878 | 1.351 | 1.4074 | 3.0 | 14.15
Output | 0.02518 | 0.025378 | 0.027717 | 0.4 | 0.27
Modify | 0.98601 | 1.0183 | 1.0498 | 1.8 | 10.66
Other | | 0.1995 | | | 2.09
Nlocal: 40.5 ave 47 max 34 min
Histogram: 1 1 1 5 1 1 3 0 1 2
Nghost: 6263.75 ave 6317 max 6209 min
Histogram: 1 1 2 1 3 2 2 2 1 1
Neighs: 30136.4 ave 35393 max 25626 min
Histogram: 1 2 3 2 1 1 3 1 0 2
Total # of neighbors = 482182
Ave neighs/atom = 744.10802
Ave special neighs/atom = 2
Neighbor list builds = 37
Dangerous builds = 0
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:904)
System init for write_data ...
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.22026208
grid = 10 10 10
stencil order = 5
estimated absolute RMS force accuracy = 0.013957002
estimated relative force accuracy = 4.2031097e-05
using double precision FFTW3
3d grid and FFT values/proc = 1296 90
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
PPPM initialization ...
extracting TIP4P info from pair style
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.22026208
grid = 10 10 10
stencil order = 5
estimated absolute RMS force accuracy = 0.013957002
estimated relative force accuracy = 4.2031097e-05
using double precision FFTW3
3d grid and FFT values/proc = 1296 90
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Setting up Verlet run ...
Unit style : real
Current step : 20000
Time step : 0.1
Per MPI rank memory allocation (min/avg/max) = 10.78 | 10.79 | 10.8 Mbytes
Step c_deformTemp c_originalTemp Density Press Pxx Pyy Pzz Pxy Pxz Pyz v_viscosity f_runningAverage
20000 316.93247 316.95372 0.9880996 795.14489 1278.184 87.239239 1020.0115 444.93534 82.945646 1060.8027 -0.00016808935 0
20500 318.16364 317.8607 0.9880996 519.4233 785.33497 475.44568 297.48925 -96.918386 -782.26199 -472.60171 0.0015852539 0.0012796209
21000 296.81053 296.23574 0.9880996 1088.4582 575.73057 2707.8945 -18.250362 -391.59077 -263.11221 228.27225 0.00053319689 0.00045853493
21500 323.18812 322.93607 0.9880996 -306.1079 -365.12788 -1278.4019 725.20606 182.01646 -656.59159 488.54869 0.0013305829 0.00088508203
22000 311.14194 310.81041 0.9880996 242.7232 1686.3818 -2131.1155 1172.9033 574.18779 -1064.4685 -769.34819 0.0021571454 0.0013604243
22500 314.79341 314.28433 0.9880996 -286.26369 1414.196 -1660.8819 -612.1052 900.31166 1804.4622 -1358.246 -0.0036567426 0.00044420033
23000 305.58724 304.96674 0.9880996 -743.95278 -1192.0388 -767.57704 -272.24249 -765.72692 -282.88099 -275.82074 0.00057325832 0.00040584534
23500 301.77166 301.23651 0.9880996 -541.38051 -1079.5958 -355.2017 -189.34403 375.28056 -205.18774 475.59569 0.00041581295 0.0004241844
24000 308.25134 307.6658 0.9880996 -67.662535 947.12179 -309.6754 -840.43399 -226.55105 -511.44958 272.91973 0.0010364526 0.00057792646
24500 301.59318 300.82016 0.9880996 326.03993 -521.76812 -419.5145 1919.4024 -950.81533 -219.06465 -1278.0576 0.00044393452 0.00057977999
25000 301.50206 300.52135 0.9880996 -1137.9133 502.71331 -2267.6768 -1648.7764 -1278.1061 640.85268 -895.36061 -0.001298688 0.00041216731
25500 266.01775 265.70838 0.9880996 -143.238 -988.50069 -610.94337 1169.7301 46.224114 -229.5135 198.1876 0.00046510911 0.00039212416
26000 272.94152 272.65646 0.9880996 310.38838 1294.5126 223.65933 -587.00681 682.60844 -169.94095 -17.771971 0.00034438533 0.00041255012
26500 277.08904 276.94203 0.9880996 367.68202 1069.5555 1069.7341 -1036.2435 -723.97547 -1157.1069 1535.3051 0.0023448772 0.00052924065
27000 282.62433 282.74491 0.9880996 1011.4935 1278.7609 1050.483 705.23647 115.34808 894.9241 -199.38766 -0.0018135637 0.0003999352
27500 296.11023 296.07153 0.9880996 1726.1359 16.383673 1670.1699 3491.8542 -1021.9163 -1159.695 330.5723 0.002350122 0.00048040777
28000 332.15343 332.27702 0.9880996 218.70214 2206.064 -1979.2064 429.24883 -299.77493 -312.91238 204.25626 0.00063411695 0.00048170396
28500 339.11651 339.47478 0.9880996 1114.0529 1686.6983 -672.59579 2328.0561 -1832.4931 -399.59481 -145.33131 0.00080977888 0.00061009195
29000 332.41015 332.47694 0.9880996 501.20058 642.43256 -493.76632 1354.9355 -257.76374 -1903.9877 -319.05465 0.0038584312 0.00078886884
29500 283.14036 283.13879 0.9880996 -772.41589 336.87052 -608.39579 -2045.7224 -6.1769794 -424.16969 -687.21479 0.00085957987 0.00082509688
30000 293.86288 294.05389 0.9880996 80.238982 228.2799 -603.90437 616.34142 -165.46341 570.09059 -1174.3675 -0.0011552886 0.00075631447
30500 303.8178 304.14802 0.9880996 -1161.844 45.235273 -1562.3814 -1968.3859 -101.72896 -1726.8945 520.92858 0.0034995517 0.00087417483
31000 302.16042 301.97461 0.9880996 -330.74628 0.21685703 -1318.6928 326.23712 373.71345 -823.22824 49.68014 0.001668272 0.00088884546
31500 282.82601 282.54155 0.9880996 -6.628231 1637.1853 357.83508 -2014.9051 -841.42763 -1481.1455 -508.49019 0.0030015414 0.00095647156
32000 304.06203 303.1135 0.9880996 -546.87893 -454.97796 -210.5183 -975.14055 -965.70774 -657.82288 -46.313259 0.0013330781 0.00096887817
32500 303.53711 303.22783 0.9880996 490.98318 1120.7382 -1556.2679 1908.4792 1154.7618 -212.51094 -255.62289 0.00043065342 0.0010037506
33000 310.11438 309.60198 0.9880996 -92.372933 -519.11076 900.83809 -658.84613 309.32981 -452.84465 -1023.3185 0.00091768968 0.00097855015
33500 307.66955 306.69998 0.9880996 -447.60036 -743.51274 -544.69674 -54.591612 -243.01545 -663.16256 -775.71786 0.0013438989 0.00099344603
34000 291.59974 291.21281 0.9880996 -394.20266 -439.52291 -773.04863 29.963576 30.521362 -1127.0819 219.45999 0.0022840315 0.0010152431
34500 313.93409 312.98261 0.9880996 -999.86691 -3191.9095 -17.487922 209.79664 31.467941 -1181.2289 186.61216 0.0023937604 0.0010650556
35000 293.15476 292.14989 0.9880996 -1187.7469 -1275.2843 -158.28872 -2129.6677 271.12854 909.44396 521.22354 -0.0018429882 0.00097417749
35500 300.91645 300.33207 0.9880996 -789.38479 990.18367 -1594.6915 -1763.6465 239.5291 -1324.8797 664.61137 0.0026848688 0.0010346463
36000 293.21452 292.61401 0.9880996 -668.88808 -1249.1792 -836.73004 79.245008 237.39471 -756.54486 412.6631 0.0015331382 0.0010551331
36500 304.96199 304.28662 0.9880996 -198.87108 1242.795 -1224.7616 -614.64663 904.37926 -967.53234 -395.08226 0.0019607043 0.0010611741
37000 307.89873 307.0618 0.9880996 -1337.9259 -409.58349 -1949.1803 -1655.0138 479.76071 -1610.9771 31.929026 0.003264645 0.001114778
37500 305.61036 304.6982 0.9880996 -501.63428 -1116.1815 61.57727 -450.29857 609.40132 -854.4705 -404.56062 0.0017315845 0.0011180007
38000 286.42585 285.63351 0.9880996 413.4828 1555.0375 1228.834 -1543.4231 1126.5893 915.70738 1042.7589 -0.001855681 0.001075238
38500 312.89866 312.41251 0.9880996 -167.07586 -2023.9575 335.36774 1187.3621 -1207.3102 -1156.6083 612.67704 0.0023438666 0.0011160582
39000 293.48605 293.60451 0.9880996 -44.290099 212.31595 -313.30705 -31.8792 1606.6059 -1390.6771 -445.1976 0.0028182071 0.0011417444
39500 296.66213 296.21509 0.9880996 10.376146 814.63717 -11.037324 -772.47141 660.50087 -1424.5557 96.826153 0.0028868621 0.0011891878
40000 324.46251 324.25019 0.9880996 127.04227 764.12895 -1767.9389 1384.9368 436.78153 -280.04865 -133.55952 0.00056751859 0.0011864164
40500 296.00654 295.88005 0.9880996 207.19114 -1617.9136 1857.4831 382.00397 82.308594 117.34957 -701.98198 -0.0002378089 0.0011288648
41000 309.52744 309.41282 0.9880996 -944.87795 99.745818 -1663.1214 -1271.2583 44.866639 -814.39757 -491.41532 0.0016503767 0.0011196639
41500 308.91931 308.44755 0.9880996 -631.46958 -773.89489 -166.34522 -954.16862 687.77614 -723.97655 632.51016 0.0014671385 0.0011369153
42000 294.4538 294.14013 0.9880996 -240.42506 -246.83705 -185.18358 -289.25455 262.89998 97.503739 -705.10911 -0.00019759133 0.0010930473
42500 285.06766 284.34637 0.9880996 -508.28557 -600.49134 -1511.8725 587.50718 -436.62993 -1798.3175 328.31427 0.0036442905 0.0011398292
43000 305.40765 304.58066 0.9880996 -401.72771 -766.00847 -20.490784 -418.68387 1090.2299 -803.30975 -454.54685 0.0016279072 0.001166482
43500 299.53164 298.73865 0.9880996 421.1895 993.23822 443.56355 -173.23327 164.00447 -398.42499 1649.0625 0.00080740825 0.0011504441
44000 315.62028 314.97225 0.9880996 -302.74082 373.00309 -1370.9935 89.76794 -37.728004 -315.7428 -1020.9959 0.00063985279 0.0011704856
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46500 311.83669 311.4766 0.9880996 154.55925 -1384.2504 1351.6992 496.229 -731.86768 734.45351 264.60669 -0.00148837 0.0011234857
47000 303.60679 303.32181 0.9880996 685.3601 -228.16671 579.53441 1704.7126 -548.03308 -458.71751 -452.03423 0.00092959104 0.0011251801
47500 296.93902 296.5359 0.9880996 1069.8403 1622.5891 257.17717 1329.7545 -370.79574 -1141.1506 -548.1867 0.0023125417 0.0011453083
48000 295.1474 294.651 0.9880996 444.77706 -1006.9214 1201.2013 1140.0513 951.31104 825.50687 -317.13415 -0.0016728897 0.0010797047
48500 289.11399 288.70288 0.9880996 122.66491 -1116.122 723.04653 761.07023 -568.149 -790.34438 1323.4741 0.0016016329 0.0010864164
49000 293.41469 292.25531 0.9880996 571.98963 62.240659 -840.40173 2494.13 -1001.7976 -981.55199 -407.40609 0.0019891151 0.0011177645
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50000 293.33666 292.54869 0.9880996 71.91043 -768.57554 -995.90958 1980.2164 973.21171 -802.65203 -79.459663 0.0016265743 0.0010924802
50500 294.69327 293.94471 0.9880996 189.28924 -1939.9529 627.45425 1880.3663 -215.78631 -1109.3235 881.68729 0.0022480441 0.0011048956
51000 308.34434 307.66334 0.9880996 855.69158 1032.9334 1013.8272 520.31415 241.59546 -37.672613 -345.78278 7.634355e-05 0.0010935037
51500 304.47294 303.57133 0.9880996 866.4033 -75.522873 599.612 2075.1208 -143.14494 -451.22869 -74.614251 0.00091441494 0.0010905786
52000 319.18488 317.95298 0.9880996 -394.73586 -1033.9414 -1023.164 872.89791 -639.19768 -1069.8327 -342.94201 0.002168016 0.0011004077
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53000 312.67491 310.94321 0.9880996 -158.30271 -337.96966 -1071.863 934.92455 1069.2439 -642.90571 779.7127 0.0013028484 0.0010730654
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54000 283.51841 282.86269 0.9880996 129.20006 -34.579 -589.21146 1011.3907 -162.68907 -204.71833 -850.4395 0.0004148617 0.0010463478
54500 307.12019 306.96837 0.9880996 -240.57345 -959.91134 64.575005 173.61599 395.95083 -1322.7181 -498.66997 0.0026804881 0.0010785467
55000 308.88419 308.71403 0.9880996 -535.90269 -1347.7884 -1497.4471 1237.5274 358.54232 590.20005 991.15333 -0.0011960404 0.0010703026
55500 287.41747 287.38589 0.9880996 -970.35387 -1015.7182 -1068.3389 -827.00448 228.81308 -611.37153 -494.12108 0.0012389444 0.001063886
56000 290.54054 290.91733 0.9880996 -1470.7816 -2618.3206 -1096.0531 -697.9711 366.95675 -1800.0535 -1231.8324 0.0036478083 0.0011048399
56500 298.05456 298.08624 0.9880996 -486.98534 -2687.5837 -37.758931 1264.3866 864.6672 -16.784651 1081.0463 3.4014096e-05 0.0011044046
57000 299.68883 299.82826 0.9880996 117.95159 533.83269 469.51195 -649.48989 -94.959406 -2215.4076 -289.68774 0.0044895235 0.0011481476
57500 307.98815 308.11613 0.9880996 -907.88938 -1745.9284 -411.99107 -565.74863 337.72439 -621.37951 1032.0373 0.0012592256 0.0011578042
58000 303.424 303.28137 0.9880996 434.08011 -868.51164 971.96992 1198.782 1504.5777 -109.17662 -81.743953 0.00022124641 0.0011539814
58500 307.73949 307.39492 0.9880996 989.69394 805.78233 335.54513 1827.7544 1167.0454 -2548.0819 704.69731 0.005163688 0.0012111219
59000 313.98418 313.38081 0.9880996 -246.75625 -342.29187 277.29607 -675.27294 1668.4417 757.29604 644.62673 -0.0015346604 0.0011862763
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60000 290.80233 290.32283 0.9880996 -745.24503 -1910.3059 335.04512 -660.47428 1180.3304 384.13973 288.83403 -0.00077845917 0.0011806887
60500 284.57287 284.1362 0.9880996 -751.77602 -1858.9495 -69.846588 -326.53193 1114.0022 -961.75079 629.88169 0.001948988 0.0011890228
61000 295.87102 295.73099 0.9880996 391.28692 -93.800197 -206.45666 1474.1176 155.61144 -1296.7095 -1036.3313 0.0026277818 0.0012046009
61500 309.50515 309.43412 0.9880996 -806.00248 -3410.4725 672.56849 319.89662 1483.434 -712.85754 878.48888 0.0014446058 0.0012113177
62000 293.45173 293.17569 0.9880996 -485.80042 -1278.0962 -768.52461 589.21953 495.47649 5.5418766 -1266.1184 -1.1230613e-05 0.0012019542
62500 303.3058 303.30057 0.9880996 -1478.7256 -2251.7911 -1225.3647 -959.02091 1224.3463 -665.57164 349.09999 0.0013487809 0.0012139636
63000 289.54506 290.15908 0.9880996 -2161.7728 -4237.9268 -658.47609 -1588.9154 43.648958 -216.70588 565.40339 0.00043915447 0.0012078253
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64000 301.66823 301.4013 0.9880996 -187.07033 -364.46179 -816.14523 619.39602 1073.0142 547.72179 1093.3895 -0.0011099582 0.0011803104
64500 311.47513 311.35675 0.9880996 131.73231 -698.91256 1208.2354 -114.12588 -55.619138 -986.5405 -8.9024558 0.0019992243 0.0011815705
65000 327.57116 327.57158 0.9880996 -914.17198 -1098.0012 -2444.7261 800.21136 682.75726 -542.48165 -613.90572 0.0010993391 0.0011820313
65500 338.82673 337.87052 0.9880996 -316.4636 183.37687 -150.44889 -982.31879 1252.1101 -1214.0275 -605.96026 0.0024602267 0.0011875703
66000 321.91902 321.71927 0.9880996 -76.387311 -1154.6333 504.93174 420.53964 -471.16318 -782.95822 -299.1574 0.0015866648 0.0012072135
66500 304.10605 303.72112 0.9880996 -1445.7117 -1127.621 -2040.3287 -1169.1854 1574.8826 -270.29816 -143.49351 0.00054775923 0.0011955425
67000 285.665 284.38713 0.9880996 -816.13085 -956.24386 -1351.5584 -140.59034 -392.30863 60.698469 -759.75986 -0.00012300545 0.0011790937
67500 293.47418 293.24704 0.9880996 177.84163 389.36122 282.80718 -138.64349 -752.46331 -43.553289 682.22265 8.8260739e-05 0.0011694163
68000 293.27004 293.26829 0.9880996 -743.51183 334.41395 -1055.9488 -1509.0006 1200.3665 470.3585 -14.15302 -0.00095318151 0.0011400611
68500 291.88742 291.95699 0.9880996 -353.02601 -710.30053 79.548687 -428.32619 522.26973 -178.48874 -495.94995 0.00036170743 0.001125185
69000 276.77841 276.78852 0.9880996 203.84098 -1488.9495 1173.9949 926.47755 -737.67703 627.61014 -256.42812 -0.001271852 0.0010965928
69500 302.77415 302.69083 0.9880996 -863.12484 -1017.5548 -529.73223 -1042.0875 516.63396 323.07903 -246.97759 -0.00065471966 0.0010783277
70000 276.94728 276.74929 0.9880996 -164.90884 306.62799 120.17414 -921.52865 -1660.0182 -588.57549 -1512.1326 0.0011927482 0.0010710654
70500 291.37153 291.38473 0.9880996 503.84737 -258.25167 601.50029 1168.2935 -891.83559 -88.423066 62.988761 0.00017918934 0.0010752862
71000 314.8948 314.46523 0.9880996 725.39378 -78.780476 1123.6589 1131.3029 182.27101 -387.08942 29.611652 0.0007844367 0.0010687755
71500 326.56297 325.9039 0.9880996 222.43838 -581.97909 1386.0646 -136.77038 -297.52634 765.93442 665.79428 -0.0015521661 0.00104116
72000 298.46464 297.92537 0.9880996 1241.4337 -70.132823 2109.0606 1685.3733 -786.12668 -831.93239 98.574516 0.001685911 0.0010407257
72500 307.41089 306.77273 0.9880996 863.63072 2090.2856 827.54084 -326.93428 -1380.3949 -2496.994 713.82717 0.0050601584 0.0010769488
73000 298.8733 298.35585 0.9880996 -51.046829 -1357.5367 1154.2592 50.137036 -653.57876 -230.69201 211.30307 0.00046749736 0.0010666284
73500 301.55301 301.63822 0.9880996 306.28798 -1090.8361 60.276203 1949.4238 -988.82814 598.52686 -1127.3472 -0.0012129147 0.0010525987
74000 287.37851 287.41611 0.9880996 818.44919 -1203.0782 2660.1479 998.27784 -767.67275 -688.86446 -146.85332 0.0013959838 0.0010583553
74500 293.03683 292.97069 0.9880996 62.119973 153.01632 -1914.5845 1947.9281 735.72223 -1013.2123 -145.15824 0.0020532748 0.0010655483
75000 292.39639 292.5392 0.9880996 -628.55238 -370.70603 -189.90201 -1325.0491 -114.64188 -134.60343 626.75247 0.00027277385 0.0010604925
75500 286.71553 286.74408 0.9880996 228.57275 499.72065 299.75295 -113.75536 -462.08921 -178.99421 1188.6439 0.00036273176 0.0010521618
76000 274.73944 274.37794 0.9880996 1563.544 1021.0221 1495.8808 2173.7291 515.66288 -1673.0172 -986.47127 0.0033903693 0.0010587484
76500 300.9357 300.57497 0.9880996 -572.59514 -1784.478 -133.19241 199.88499 -1133.8751 231.92095 389.64767 -0.0004699878 0.001044403
77000 299.53959 299.51021 0.9880996 -531.28727 -551.59622 -199.21165 -843.05395 722.92864 -705.72643 855.94935 0.0014301546 0.001059926
77500 305.4986 305.25926 0.9880996 -523.53311 150.16323 558.95181 -2279.7144 -273.4161 642.74594 491.58539 -0.0013025247 0.0010447478
78000 308.95876 308.47107 0.9880996 -471.68459 -1210.9545 -809.32483 605.22555 -618.56243 -1949.0436 -1301.456 0.0039497369 0.0010751364
78500 298.26235 298.13748 0.9880996 -784.62673 -1677.0677 536.17119 -1212.9837 -233.94227 -1960.0713 -1025.2182 0.0039720845 0.0011026135
79000 301.11851 300.75427 0.9880996 98.72878 187.55204 1175.0778 -1066.4435 991.6786 -968.10499 -71.300262 0.0019618648 0.0011042463
79500 310.79253 310.50809 0.9880996 180.8173 231.98094 -472.86521 783.33617 535.4833 -1289.3729 -189.89898 0.0026129142 0.0011137597
80000 306.07925 305.49688 0.9880996 -420.51327 -18.351924 -681.78997 -561.39792 519.08398 -1344.0432 -1654.5322 0.0027237036 0.0011297766
80500 296.71243 296.67543 0.9880996 -1933.3907 -2568.278 -1434.1651 -1797.729 239.10359 -313.11603 829.67311 0.00063452963 0.0011174714
81000 283.617 283.59741 0.9880996 -463.7182 -970.73055 311.78912 -732.21319 1216.4412 -1455.5008 87.835543 0.0029495723 0.0011377086
81500 297.27295 296.40126 0.9880996 678.39582 269.30219 1074.2523 691.63302 -165.95536 477.30811 835.66204 -0.00096726489 0.0011265346
82000 305.50932 305.3389 0.9880996 1262.4289 -293.79709 1283.3676 2797.7162 -1610.4692 -589.38144 1687.0626 0.0011943815 0.0011270306
82500 298.99403 298.54901 0.9880996 334.44566 -443.8882 1899.7295 -452.50437 1552.5704 -458.29189 -1384.4517 0.00092872851 0.0011238577
83000 298.5556 297.84713 0.9880996 -248.71859 -1206.9715 -484.42131 945.23707 -302.23659 -390.9586 -1657.1619 0.0007922776 0.0011231232
83500 294.28866 293.56587 0.9880996 374.822 -1340.7119 2355.566 109.61184 588.57577 -486.57116 420.33554 0.00098603646 0.0011237271
84000 300.38806 299.78359 0.9880996 -332.58909 90.651366 -574.78311 -513.63553 712.16251 -1225.3532 -735.61353 0.0024831783 0.0011248663
84500 303.44961 303.14527 0.9880996 -164.98437 233.88212 -530.1061 -198.72915 -369.07068 -489.90229 844.55502 0.00099278698 0.0011244432
85000 298.2139 298.14017 0.9880996 226.45915 1132.7878 -744.91967 291.50931 870.82773 -1024.1285 1143.0411 0.0020753964 0.0011263175
85500 298.79156 298.34617 0.9880996 100.88111 1375.8885 191.59124 -1264.8364 127.98938 -921.23428 397.32586 0.0018668813 0.0011322852
86000 298.84718 298.8299 0.9880996 649.1773 1351.8673 954.68744 -359.02284 1058.2212 -349.61442 -348.15557 0.00070849363 0.0011370148
86500 299.87338 299.36189 0.9880996 1.4468754 -505.52396 -3.6194365 513.48403 -374.66551 -388.68457 386.93116 0.00078766927 0.0011284845
87000 298.74513 298.46679 0.9880996 224.52083 -995.50758 1039.6262 629.44386 -987.57747 658.69894 229.13751 -0.0013348534 0.0011112837
87500 322.72581 322.74953 0.9880996 588.25845 673.86967 972.30691 118.59878 159.72243 249.36271 25.65979 -0.00050533353 0.0010992045
88000 308.32389 308.23322 0.9880996 911.49693 1274.2668 -472.44282 1932.6668 577.61493 -1410.7079 -520.7292 0.0028587995 0.0011068912
88500 300.37229 300.32213 0.9880996 814.1479 -37.876605 -173.94042 2654.2607 -228.62296 187.13939 942.79178 -0.00037923798 0.0010970047
89000 308.15475 308.6213 0.9880996 60.515495 -430.75286 -983.78274 1596.0821 1344.6951 -2379.4612 -261.29032 0.0048219781 0.0011245147
89500 299.16365 299.39866 0.9880996 -61.985972 71.98934 -101.05932 -156.88793 -532.281 -1497.077 -224.57206 0.0030338265 0.0011397418
90000 275.14315 275.43891 0.9880996 -13.68959 -1053.5525 1512.2313 -499.74759 -638.37263 -149.79805 -320.8294 0.00030356574 0.0011368032
90500 283.07117 283.57487 0.9880996 -819.21483 -90.165403 -521.57059 -1845.9085 -109.24572 -32.447784 285.80486 6.5755435e-05 0.0011282536
91000 286.69169 286.7944 0.9880996 -552.9671 -46.624621 132.48725 -1744.7639 393.44896 -1569.0018 -446.57711 0.0031795821 0.0011392975
91500 296.0394 296.15483 0.9880996 227.76935 806.56192 115.92721 -239.18107 469.31636 365.42359 740.93311 -0.00074053091 0.0011258404
92000 309.9317 310.06452 0.9880996 -769.68198 -427.42028 -752.5671 -1129.0586 323.41292 -428.23788 825.48034 0.00086782406 0.0011201329
92500 299.24375 299.19037 0.9880996 -1614.0059 -2067.7218 -172.57132 -2601.7248 -554.51023 -955.37236 1132.3174 0.0019360621 0.0011235132
93000 300.88532 300.67352 0.9880996 -1924.1337 -2061.4575 -1981.4203 -1729.5235 -1196.4584 -1309.3929 880.04049 0.0026534848 0.0011277176
93500 312.62211 312.34911 0.9880996 -1997.0814 -3496.4992 -996.10869 -1498.6364 -408.09392 -974.7526 652.01881 0.0019753362 0.0011350442
94000 316.79887 316.37627 0.9880996 -2081.2045 -2061.2348 -1592.1162 -2590.2626 525.79309 -108.05392 374.74974 0.00021897128 0.0011305201
94500 309.19212 308.74823 0.9880996 -909.19476 -138.73361 -2258.2026 -330.64808 -515.29418 1197.8815 1070.1264 -0.0024275068 0.0011056111
95000 323.43531 323.13079 0.9880996 -622.75527 -1387.6079 -806.17521 325.51729 476.2574 -245.05327 -1387.5128 0.00049660046 0.0011041427
95500 309.28606 308.82687 0.9880996 451.94437 417.56475 619.62587 318.6425 -874.56017 2068.1949 1292.4905 -0.004191197 0.0010759336
96000 287.90445 287.26542 0.9880996 261.55002 -232.1011 -90.071596 1106.8228 1109.4784 593.13228 1569.8076 -0.0012019826 0.0010625186
96500 272.96034 273.03753 0.9880996 -517.77189 41.752412 -1246.2866 -348.78143 -1734.996 -149.02325 -986.19154 0.00030199562 0.0010606164
97000 292.28293 292.25602 0.9880996 -723.58834 -1719.5411 184.85593 -636.0798 26.412859 18.252682 366.36003 -3.6989061e-05 0.0010607837
97500 294.8538 295.14177 0.9880996 -534.46438 -1917.1745 -1445.7038 1759.4852 -285.03219 -853.39987 -533.2093 0.0017294148 0.0010647512
98000 290.62132 290.76045 0.9880996 -1796.1317 -1580.2116 -2972.1539 -836.02957 -457.4303 526.19297 188.87376 -0.0010663301 0.0010535105
98500 294.21202 294.13819 0.9880996 -254.01057 -726.95745 873.53214 -908.60639 -589.04748 -906.05836 -507.41861 0.0018361273 0.0010566676
99000 304.58862 304.79057 0.9880996 -1290.6446 -2060.4451 -2236.5218 425.03318 -83.04293 665.29814 736.80184 -0.0013482267 0.001048895
99500 318.58277 318.94229 0.9880996 -90.739831 1695.9042 -674.02663 -1294.0971 -297.67466 1250.2208 720.38257 -0.0025335724 0.0010275149
100000 316.19404 315.81738 0.9880996 -76.9079 1104.9542 -871.27307 -464.40484 -809.31027 360.32064 -214.76528 -0.00073018977 0.0010153494
100500 305.61247 305.24928 0.9880996 -753.9617 -907.61526 -2028.9588 674.68891 401.50476 707.472 749.36804 -0.001433692 0.0010026948
101000 311.66031 310.75056 0.9880996 -1299.5377 -989.945 -2521.5295 -387.13848 525.20271 -767.2479 -1332.0179 0.0015548279 0.0010050283
101500 283.30705 282.39948 0.9880996 -225.14298 119.21165 -876.88672 82.246135 -323.98987 463.54135 1560.1497 -0.00093936655 0.00098898314
102000 285.83274 285.63547 0.9880996 -397.04322 -424.01401 451.10495 -1218.2206 -100.70764 508.41489 683.46435 -0.0010303028 0.00097829141
102500 299.14377 298.51699 0.9880996 -870.58397 -964.271 -1641.3664 -6.114462 -1152.2465 -167.59049 -381.90292 0.00033962213 0.00096954293
103000 308.07498 307.08745 0.9880996 -1346.5242 -1161.0356 -341.42208 -2537.1149 -674.20538 -15.736098 479.64887 3.1889202e-05 0.00096327436
103500 302.12123 301.40234 0.9880996 -679.65601 -1652.6819 -775.12465 388.83854 -881.2569 -551.29328 -266.07706 0.0011171958 0.00096161103
104000 286.67912 286.38276 0.9880996 -630.79287 -2400.9367 -416.56166 925.11978 744.55279 -2086.8663 -416.33371 0.0042290346 0.00097595017
104500 301.92945 300.89089 0.9880996 -271.14713 -1601.87 187.24215 601.18644 -1746.1293 -611.94084 222.43694 0.0012400981 0.00098315018
105000 306.94754 306.30655 0.9880996 -398.17411 676.7249 -642.55016 -1228.6971 -573.58841 -793.19581 -300.08727 0.0016074113 0.00098521303
105500 308.67268 308.02391 0.9880996 -454.54497 -1108.849 791.02243 -1045.8083 -1219.5085 -648.09342 -280.41592 0.0013133613 0.00098834862
106000 275.41889 274.74163 0.9880996 -1142.6197 -860.81135 -1501.1709 -1065.877 -1252.0393 119.2598 476.21726 -0.00024167998 0.00098326088
106500 305.484 304.74209 0.9880996 -2668.1727 -2076.5162 -2281.6915 -3646.3103 -1292.471 9.3185127 385.37772 -1.8883966e-05 0.0009827568
107000 315.68527 314.9684 0.9880996 -1408.5713 -153.60321 -1693.8396 -2378.2712 -926.48933 -147.5977 1730.5951 0.00029910674 0.00097998555
107500 307.87957 307.23575 0.9880996 -72.774647 -1691.3139 217.12398 1255.866 -877.52597 -1023.5996 516.20729 0.0020743247 0.00099301661
108000 281.88108 281.14994 0.9880996 -1344.6684 -1389.0182 -2498.4849 -146.50204 1200.07 -236.21337 1439.0886 0.00047868639 0.00099141818
108500 307.29543 306.32299 0.9880996 -1493.1846 -2523.0687 167.42016 -2123.9053 -1011.8156 -91.505955 738.37953 0.00018543682 0.00098458782
109000 278.4105 277.81204 0.9880996 -669.48101 21.82839 -1861.8849 -168.3865 -395.95365 147.03452 786.79999 -0.00029796546 0.00097843094
109500 292.21117 291.94873 0.9880996 -2441.9057 -3158.0393 -1257.8765 -2909.8013 -327.74975 394.28036 214.66564 -0.00079900914 0.00097133997
110000 286.76756 286.8826 0.9880996 -2244.9992 -2309.8659 -3177.4342 -1247.6976 122.09496 1322.3598 384.34763 -0.0026797622 0.00095387672
110500 290.72622 290.69368 0.9880996 -2021.5904 -2433.1697 -1195.931 -2435.6706 432.56122 -554.72084 -127.08892 0.0011241418 0.00095317633
111000 292.52336 292.45127 0.9880996 -113.45215 785.38587 -1159.3324 33.590063 106.51221 -431.18742 79.535064 0.00087380131 0.00095729096
111500 288.17912 287.96929 0.9880996 503.08213 -8.9034787 676.17475 841.97512 112.31893 -1209.5811 -199.49434 0.0024512161 0.00097019102
112000 307.204 306.57084 0.9880996 184.50526 -90.426334 881.73258 -237.79048 1559.7393 154.66921 -9.7726631 -0.00031343715 0.00096660649
112500 321.86215 320.99627 0.9880996 582.3759 572.86806 2240.6234 -1066.3638 -1554.0333 19.049866 -714.67181 -3.8604554e-05 0.00096679558
113000 315.00579 314.35474 0.9880996 -718.04605 429.5443 -509.75175 -2073.9307 -506.00492 -463.26455 1460.4971 0.00093880562 0.00096030497
113500 317.97659 317.62729 0.9880996 -1252.0951 -1071.154 -1640.0887 -1045.0427 -1448.5034 -1102.859 1151.5722 0.0022349438 0.00096505707
114000 302.26284 301.64525 0.9880996 -561.10799 -150.50036 -163.79958 -1369.024 66.86474 -1366.9806 758.07922 0.0027701862 0.00097156029
114500 274.7545 273.99959 0.9880996 298.72523 -369.21517 132.04599 1133.3449 -526.03351 -464.21666 1063.9623 0.00094073506 0.00096808439
115000 293.95665 293.46674 0.9880996 -59.627609 -539.92862 -687.37587 1048.4217 46.057765 -2043.5775 -516.05025 0.0041413099 0.00098065486
115500 291.3777 291.11705 0.9880996 -881.10834 -1562.5388 168.71583 -1249.5021 -1172.5354 -24.545497 294.61404 4.9741449e-05 0.00097255299
116000 285.92546 285.62132 0.9880996 -210.28944 -390.1422 -693.89141 453.1653 533.70883 -2041.9668 1866.9938 0.0041380457 0.00098903323
116500 269.96873 269.60112 0.9880996 610.36005 854.3088 1628.7557 -651.98439 -2118.3777 -747.8219 416.85937 0.0015154611 0.00099527172
117000 297.42716 297.21185 0.9880996 803.28468 1039.2344 -383.95114 1754.5708 -197.11164 455.88062 -490.4508 -0.00092384207 0.00098670326
117500 280.49357 280.13203 0.9880996 1184.811 3104.1966 171.75057 278.48587 133.68265 -2581.3837 -1150.0114 0.0052311741 0.0010044258
118000 293.4564 293.15426 0.9880996 -28.148771 -1.0657174 -440.1641 356.7835 -1719.7795 -1109.0689 1723.4921 0.0022475282 0.001014538
118500 300.38605 300.01624 0.9880996 -60.886585 -310.19813 -425.50373 553.0421 -459.9514 -1151.1492 -883.36625 0.0023328038 0.0010194201
119000 311.00089 309.86475 0.9880996 393.75874 1718.8417 -830.22449 292.65897 -1118.3868 919.31203 252.64975 -0.0018629858 0.0010082434
119500 324.64333 323.84723 0.9880996 1048.6025 236.98938 287.39448 2621.4236 -1918.2745 -1816.1902 411.99059 0.0036805094 0.0010192958
120000 315.68484 315.26201 0.9880996 968.06593 850.78335 2100.1257 -46.711287 -617.61851 -521.28908 756.93337 0.0010563923 0.0010243082
Loop time of 103.577 on 16 procs for 100000 steps with 648 atoms
Performance: 8.342 ns/day, 2.877 hours/ns, 965.461 timesteps/s
95.5% CPU use with 16 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 46.121 | 48.635 | 53.062 | 27.6 | 46.96
Bond | 0.012713 | 0.013732 | 0.015181 | 0.6 | 0.01
Kspace | 23.561 | 27.825 | 30.144 | 35.9 | 26.86
Neigh | 0.3382 | 0.33971 | 0.34052 | 0.1 | 0.33
Comm | 13.577 | 13.789 | 13.971 | 2.7 | 13.31
Output | 0.24604 | 0.24808 | 0.27768 | 1.5 | 0.24
Modify | 10.488 | 10.745 | 10.975 | 4.5 | 10.37
Other | | 1.983 | | | 1.91
Nlocal: 40.5 ave 47 max 33 min
Histogram: 1 3 0 0 2 2 3 2 1 2
Nghost: 6749.81 ave 6844 max 6670 min
Histogram: 3 2 2 1 0 1 2 1 2 2
Neighs: 30139.8 ave 35042 max 24290 min
Histogram: 1 3 0 0 2 2 3 2 1 2
Total # of neighbors = 482237
Ave neighs/atom = 744.1929
Ave special neighs/atom = 2
Neighbor list builds = 381
Dangerous builds = 0
Total wall time: 0:02:03
In [2]:
from shutil import copyfile
import io
import pandas as pd
import numpy as np
import plotly.graph_objects as go
import re
copyfile('./log.lammps', './log.lammps.relax')
log0=None
with open('./log.lammps.relax', 'r') as log0file:
log0 = log0file.readlines()
startPattern = re.compile("Per MPI rank memory allocation")
endPattern = re.compile("Loop time of")
list_starts = []
list_ends = []
for i in range(0, len(log0)):
for match in re.finditer(startPattern, log0[i]):
list_starts.append(i)
for match in re.finditer(endPattern, log0[i]):
list_ends.append(i)
log_df_list = []
for i in range(0, len(list_starts)):
pd_str = ''.join(log0[list_starts[i]+1: list_ends[i]])
new_df = pd.read_csv(io.StringIO(pd_str), sep=r'\s+')
new_df['dt'] = dt
if i > 0:
new_df['time'] = (new_df['Step']-log_df_list[-1]['Step'].max()) * new_df['dt'] + log_df_list[-1]['time'].max()
log_df_list.append(new_df.loc[1:,:])
else:
new_df['time'] = new_df['Step'] * new_df['dt']
log_df_list.append(new_df)
In [3]:
import plotly.graph_objects as go
df_data = [go.Scatter(x=log_df_list[2]["time"],
y=log_df_list[2]["c_originalTemp"], mode='lines', name="Original Temperature"),
go.Scatter(x=log_df_list[2]["time"],
y=log_df_list[2]["c_deformTemp"], mode='lines', name="Remapped Temperature"),
]
fig = go.Figure(data=df_data)
fig.update_xaxes(title="Simulation Time (fs)")
fig.update_yaxes(title="Temperature (K)")
fig.show()
In [4]:
import plotly.graph_objects as go
df_data = [go.Scatter(x=log_df_list[2]["time"],
y=log_df_list[2]["f_runningAverage"], mode='lines', name="Running Average of Viscosity"),
go.Scatter(x=log_df_list[2]["time"],
y=log_df_list[2]["v_viscosity"], mode='markers', name="Viscosity")]
fig = go.Figure(data=df_data)
fig.update_xaxes(title="Simulation Time (fs)")
fig.update_yaxes(title="Viscosity (Pa•s)")
fig.show()
In [5]:
calculated_viscosity = log_df_list[2]["f_runningAverage"].mean()
calculated_viscosity
Out[5]:
0.0010329585224
In [9]:
from polymaps.util import open_lmp_data
_ = open_lmp_data("water.relaxed", box=True, unwrap=True)